4-bromo-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]benzenesulfonamide

C19H19BrN2O5S — CID 55439470

IUPAC4-bromo-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Br)c(C(=O)N2CCCC2c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C19H19BrN2O5S/c20-15-5-4-13(28(21,24)25)11-14(15)19(23)22-7-1-2-16(22)12-3-6-17-18(10-12)27-9-8-26-17/h3-6,10-11,16H,1-2,7-9H2,(H2,21,24,25)
InChIKeyJFDROXYRGGOVIF-UHFFFAOYSA-N
MW467.34 g/mol
LogP2.85
Rot. Bonds3

About 4-bromo-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]benzenesulfonamide

4-bromo-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]benzenesulfonamide (PubChem CID 55439470) has the molecular formula C19H19BrN2O5S and a molecular weight of 467.34 g/mol. Its IUPAC name is 4-bromo-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]benzenesulfonamide
PubChem CID55439470
Molecular FormulaC19H19BrN2O5S
Molecular Weight467.34 g/mol
Exact Mass466.02
IUPAC Name4-bromo-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Br)c(C(=O)N2CCCC2c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C19H19BrN2O5S/c20-15-5-4-13(28(21,24)25)11-14(15)19(23)22-7-1-2-16(22)12-3-6-17-18(10-12)27-9-8-26-17/h3-6,10-11,16H,1-2,7-9H2,(H2,21,24,25)
InChIKeyJFDROXYRGGOVIF-UHFFFAOYSA-N
XLogP2.85
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.34
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 43033918
(4-chloro-2-fluorophenyl)-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 46635869
(3-bromothiophen-2-yl)-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone
CID 47040047
(3,5-dichlorophenyl)-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 25491178
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(4-sulfamoylphenyl)acetamide
CID 8007500
1-[5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone
CID 41102801
[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]methanone
CID 25402710
4-bromo-N-[3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 41104041
6-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridin-1-ium-3-sulfonamide
CID 9116376
2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-sulfonamide
CID 154771448
[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(2,5-dimethoxyphenyl)methanone
CID 39910749
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1H-indol-3-yl)methanone
CID 17421277

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]benzenesulfonamide?
The IUPAC name of 4-bromo-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]benzenesulfonamide (CID 55439470) is 4-bromo-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]benzenesulfonamide is NS(=O)(=O)c1ccc(Br)c(C(=O)N2CCCC2c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 4-bromo-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]benzenesulfonamide?
The InChIKey is JFDROXYRGGOVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O5S/c20-15-5-4-13(28(21,24)25)11-14(15)19(23)22-7-1-2-16(22)12-3-6-17-18(10-12)27-9-8-26-17/h3-6,10-11,16H,1-2,7-9H2,(H2,21,24,25).
What are the key properties of 4-bromo-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]benzenesulfonamide?
4-bromo-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]benzenesulfonamide has a molecular weight of 467.34 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 55439470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).